C120H147F8O24S3+3 — CID 160787782
[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) (PubChem CID 160787782) has the molecular formula C120H147F8O24S3+3 and a molecular weight of 2221.66 g/mol. Its IUPAC name is [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium).
| Compound Name | [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) |
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| PubChem CID | 160787782 |
| Molecular Formula | C120H147F8O24S3+3 |
| Molecular Weight | 2221.66 g/mol |
| Exact Mass | 2219.93 |
| IUPAC Name | [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) |
| SMILES | CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(CO)(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1 |
| InChI | InChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.2C18H13OS.C14H20F2O3.C10H13OS/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-13(15,16)12(18)19-11-9-2-8-3-10(11)6-14(4-8,5-9)7-17;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;2*1-13H;8-11,17H,2-7H2,1H3;1-5H,6-9H2/q;;;2*+1;;+1 |
| InChIKey | SBKYTHQQRPBODS-UHFFFAOYSA-N |
| XLogP | 25.37 |
| TPSA | 295.24 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 155 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2221.66 |
| LogP ≤ 5 | 25.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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